logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC03741615

 MMsINC code: MMs03067013
Type: Ionized
Formula: C23H30ClN2O+
SMILES:   Clc1ccc2c([nH]c(-c3ccc(OCCCC)cc3)c2CCCC[NH3+])c1C
InChI:   InChI=1/C23H29ClN2O/c1-3-4-15-27-18-10-8-17(9-11-18)23-19(7-5-6-14-25)20-12-13-21(24)16(2)22(20)26-23/h8-13,26H,3-7,14-15,25H2,1-2H3/p+1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=47.1406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.959 g/mol  logS: -6.16484  SlogP: 5.54019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521926  Sterimol/B1: 3.33503  Sterimol/B2: 4.19587  Sterimol/B3: 5.30726
  Sterimol/B4: 8.7032  Sterimol/L: 20.6191 
 
 Surface and Volume Properties
  Accessible surface: 731.821  Positive charged surface: 508.552  Negative charged surface: 218.354  Volume: 399
  Hydrophobic surface: 609.466  Hydrophilic surface: 122.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03067012
PUBCHEM-ZINC03741615